Structure Database (LMSD)

Common Name
Haterumaimide D
Systematic Name
Synonyms
LM ID
LMPR0104030022
Formula
C20H27NO4Cl2
Exact Mass
Calculate m/z
415.131715
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Labdane and halimane diterpenoids [PR010403]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lissoclinum sp. (#3159528)
Ascidiacea (#7713)
Haterumaimides A-E, five new dichlorolissoclimide-type diterpenoids from an ascidian, Lissoclinum sp.,
Heterocycles, 2000

String Representations

InChiKey (Click to copy)
WOZCGGONMQVWED-YUYNUPNTSA-N
InChi (Click to copy)
InChI=1S/C20H27Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h5,10-13,16-17,24H,6-8H2,1-4H3,(H,23,26,27)/t10-,11+,12-,13+,16+,17+,20-/m1/s1
SMILES (Click to copy)
C1[C@@H](Cl)[C@H](Cl)C(C)(C)[C@]2([H])C(=O)C=C(C)[C@H](C[C@H](O)[C@]3([H])C(=O)NC(=O)C3)[C@@]12C

Other Databases

PubChem CID
9801980

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 383.50
Topological Polar Surface Area 83.47
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.67
Molar Refractivity 104.95

Admin

Created at
17th Oct 2024
Updated at
17th Oct 2024